Venelbin
[CAS# 76515-02-1]

Identification

• Name: Venelbin
• Synonyms: Ergotaman-3',6',18-Trione, 9,10-Dihydro-12'-Hydroxy-2'-Methyl-5'-(Phenylmethyl)-, (5'Alpha,10Alpha)-, Monomethanesulfonate (Salt), Mixt. With 2-(3,4-Bis(2-Hydroxyethoxy)Phenyl)-3-((6-O-(6-Deoxy-Alpha-L-Mannopyranosyl)-Beta-D-Glucopyranosyl)Oxy)-5-Hydroxy-7-(2-Hydroxyethoxy)-4H-1-Benzopyran-4-One
• Molecular Formula: C₆₇H₈₃N₅O₂₇S
• Molecular Weight: 1422.47
• CAS Registry Number: 76515-02-1
• SMILES: [C@]56(O[C@@](NC(=O)[C@@H]1C[C@H]2[C@H](N(C1)C)CC3=C[NH]C4=CC=CC2=C34)(C(=O)N5[C@H](C(=O)N7[C@H]6CCC7)CC8=CC=CC=C8)C)O.[C@@H]%12(OC%10=C(OC9=CC(=CC(=C9C%10=O)O)OCCO)C%11=CC=C(OCCO)C(=C%11)OCCO)O[C@@H]([C@@H](O)[C@H](O)[C@H]%12O)CO[C@@H]%13O[C@H]([C@H](O)[C@@H](O)[C@H]%13O)C.C[S](=O)(=O)O
• InChI: 1S/C33H37N5O5.C33H42O19.CH4O3S/c1-32(35-29(39)21-15-23-22-10-6-11-24-28(22)20(17-34-24)16-25(23)36(2)18-21)31(41)38-26(14-19-8-4-3-5-9-19)30(40)37-13-7-12-27(37)33(38,42)43-32;1-14-23(38)26(41)28(43)32(49-14)48-13-21-24(39)27(42)29(44)33(51-21)52-31-25(40)22-17(37)11-16(45-7-4-34)12-20(22)50-30(31)15-2-3-18(46-8-5-35)19(10-15)47-9-6-36;1-5(2,3)4/h3-6,8-11,17,21,23,25-27,34,42H,7,12-16,18H2,1-2H3,(H,35,39);2-3,10-12,14,21,23-24,26-29,32-39,41-44H,4-9,13H2,1H3;1H3,(H,2,3,4)/t21-,23-,25-,26+,27+,32-,33+;14-,21+,23-,24+,26+,27-,28+,29+,32+,33-;/m10./s1
• InChIKey: WQMBOBVNKXBISQ-APFPTVFQSA-N

Properties

• Boiling point: 1058.4°C at 760 mmHg (Cal.)
• Flash point: 332°C (Cal.)